REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2cp5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMSM LKPSGLKAPT KILKPGSTAL KTPTAVVAPV EKTISSEKAS DATA SEQUENCE STPSSETQEE FVDDFRVGER VWVNGNKPGF IQFLGETQFA PGQWAGIVLD DATA SEQUENCE EPIGKNDGSV AGVRYFQCEP LKGIFTRPSK LTRKVSGPSS G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 1 G C 0.000 174.908 174.900 0.014 0.000 0.946 1 G CA 0.000 45.108 45.100 0.014 0.000 0.502 2 S N -0.514 115.193 115.700 0.013 0.000 2.830 2 S HA 0.173 4.651 4.470 0.013 0.000 0.249 2 S C 0.209 174.817 174.600 0.013 0.000 1.084 2 S CA -0.386 57.822 58.200 0.012 0.000 0.852 2 S CB 0.721 63.927 63.200 0.010 0.000 0.802 2 S HN -0.240 8.077 8.310 0.012 0.000 0.481 3 S N 4.542 120.250 115.700 0.013 0.000 2.671 3 S HA -0.034 4.443 4.470 0.012 0.000 0.331 3 S C 0.267 174.877 174.600 0.017 0.000 1.182 3 S CA 0.628 58.836 58.200 0.013 0.000 1.276 3 S CB -0.555 62.651 63.200 0.011 0.000 1.360 3 S HN -0.130 8.187 8.310 0.012 0.000 0.563 4 G N 3.533 112.344 108.800 0.019 0.000 3.306 4 G HA2 0.201 4.177 3.960 0.027 0.000 0.202 4 G HA3 0.201 4.176 3.960 0.025 0.000 0.202 4 G C -1.068 173.847 174.900 0.025 0.000 1.673 4 G CA -0.476 44.638 45.100 0.024 0.000 0.776 4 G HN -0.233 8.067 8.290 0.017 0.000 0.740 5 S N 1.291 117.007 115.700 0.027 0.000 2.541 5 S HA 0.250 4.737 4.470 0.029 0.000 0.283 5 S C -0.609 174.004 174.600 0.021 0.000 1.196 5 S CA 0.088 58.304 58.200 0.027 0.000 1.062 5 S CB 0.975 64.193 63.200 0.031 0.000 1.009 5 S HN 0.022 8.348 8.310 0.026 0.000 0.502 6 S N 2.382 118.094 115.700 0.020 0.000 2.500 6 S HA 0.157 4.636 4.470 0.015 0.000 0.301 6 S C 0.374 174.984 174.600 0.016 0.000 1.092 6 S CA -0.421 57.789 58.200 0.017 0.000 1.030 6 S CB 0.795 64.004 63.200 0.015 0.000 1.031 6 S HN 0.156 8.479 8.310 0.023 0.000 0.483 7 G N 5.964 114.773 108.800 0.014 0.000 2.779 7 G HA2 -0.279 3.688 3.960 0.011 0.000 0.284 7 G HA3 -0.279 3.689 3.960 0.014 0.000 0.284 7 G C -1.285 173.623 174.900 0.013 0.000 1.326 7 G CA 0.501 45.609 45.100 0.013 0.000 0.983 7 G HN 0.254 8.552 8.290 0.013 0.000 0.555 8 M N -1.659 117.950 119.600 0.015 0.000 2.522 8 M HA 0.057 4.546 4.480 0.015 0.000 0.171 8 M C -1.411 174.899 176.300 0.017 0.000 0.944 8 M CA -0.144 55.165 55.300 0.015 0.000 0.844 8 M CB 1.508 34.114 32.600 0.011 0.000 2.871 8 M HN 0.106 8.406 8.290 0.016 0.000 0.391 9 S N 0.394 116.107 115.700 0.022 0.000 3.769 9 S HA -0.230 4.259 4.470 0.032 0.000 0.656 9 S C -0.497 174.119 174.600 0.028 0.000 1.960 9 S CA 0.752 58.968 58.200 0.026 0.000 2.104 9 S CB 0.763 63.975 63.200 0.020 0.000 0.328 9 S HN 0.134 8.458 8.310 0.023 0.000 1.640 10 M N 2.210 121.829 119.600 0.032 0.000 2.103 10 M HA 0.114 4.611 4.480 0.028 0.000 0.350 10 M C -0.713 175.602 176.300 0.027 0.000 1.100 10 M CA -0.272 55.047 55.300 0.032 0.000 1.042 10 M CB -0.121 32.504 32.600 0.042 0.000 1.368 10 M HN 0.082 8.393 8.290 0.036 0.000 0.404 11 L N 6.933 128.168 121.223 0.021 0.000 2.404 11 L HA 0.117 4.467 4.340 0.017 0.000 0.277 11 L C -1.069 175.811 176.870 0.017 0.000 1.184 11 L CA 0.360 55.210 54.840 0.017 0.000 1.013 11 L CB -0.537 41.530 42.059 0.014 0.000 1.318 11 L HN 0.606 8.848 8.230 0.020 0.000 0.435 12 K N 4.627 125.038 120.400 0.019 0.000 2.895 12 K HA 0.281 4.610 4.320 0.015 0.000 0.191 12 K C -1.969 174.641 176.600 0.016 0.000 1.117 12 K CA -2.150 54.147 56.287 0.017 0.000 0.988 12 K CB 0.804 33.316 32.500 0.021 0.000 1.181 12 K HN -0.156 8.107 8.250 0.021 0.000 0.598 13 P HA 0.011 4.438 4.420 0.011 0.000 0.278 13 P C -0.313 176.993 177.300 0.009 0.000 1.268 13 P CA -0.286 62.820 63.100 0.010 0.000 0.813 13 P CB 0.701 32.405 31.700 0.007 0.000 1.180 14 S N -1.374 114.330 115.700 0.006 0.000 2.527 14 S HA -0.119 4.354 4.470 0.005 0.000 0.225 14 S C 0.859 175.461 174.600 0.003 0.000 1.046 14 S CA 0.637 58.839 58.200 0.004 0.000 0.929 14 S CB 0.527 63.728 63.200 0.002 0.000 0.851 14 S HN 0.142 8.456 8.310 0.005 0.000 0.565 15 G N 0.781 109.582 108.800 0.002 0.000 3.815 15 G HA2 -0.140 3.821 3.960 0.002 0.000 0.112 15 G HA3 -0.140 3.821 3.960 0.001 0.000 0.112 15 G C -1.507 173.393 174.900 0.000 0.000 2.124 15 G CA -0.016 45.085 45.100 0.001 0.000 0.991 15 G HN -0.393 7.898 8.290 0.002 0.000 0.287 16 L N 3.147 124.369 121.223 -0.001 0.000 2.418 16 L HA 0.001 4.341 4.340 -0.001 0.000 0.274 16 L C -0.286 176.583 176.870 -0.002 0.000 1.135 16 L CA 0.313 55.152 54.840 -0.001 0.000 0.870 16 L CB 0.251 42.309 42.059 -0.003 0.000 1.154 16 L HN 0.045 8.275 8.230 -0.001 0.000 0.462 17 K N 5.110 125.509 120.400 -0.001 0.000 2.613 17 K HA 0.150 4.469 4.320 -0.002 0.000 0.248 17 K C -1.113 175.486 176.600 -0.002 0.000 0.959 17 K CA 0.187 56.474 56.287 -0.002 0.000 0.855 17 K CB 0.841 33.340 32.500 -0.001 0.000 1.143 17 K HN 0.340 8.589 8.250 -0.001 0.000 0.437 18 A N 4.979 127.798 122.820 -0.003 0.000 1.920 18 A HA 0.151 4.469 4.320 -0.003 0.000 0.204 18 A C -1.978 175.604 177.584 -0.004 0.000 1.850 18 A CA 0.132 52.167 52.037 -0.003 0.000 1.593 18 A CB -0.729 18.270 19.000 -0.002 0.000 1.470 18 A HN 0.420 8.568 8.150 -0.003 0.000 0.377 19 P HA 0.132 4.550 4.420 -0.005 0.000 0.268 19 P C -1.068 176.228 177.300 -0.005 0.000 1.205 19 P CA 0.071 63.168 63.100 -0.005 0.000 0.771 19 P CB 0.312 32.009 31.700 -0.005 0.000 0.858 20 T N -2.680 111.870 114.554 -0.006 0.000 3.460 20 T HA 0.174 4.520 4.350 -0.007 0.000 0.304 20 T C -0.298 174.398 174.700 -0.007 0.000 0.991 20 T CA -0.317 61.779 62.100 -0.007 0.000 0.975 20 T CB 0.426 69.290 68.868 -0.006 0.000 1.196 20 T HN -0.141 8.096 8.240 -0.006 0.000 0.490 21 K N -0.063 120.332 120.400 -0.007 0.000 2.614 21 K HA 0.215 4.530 4.320 -0.009 0.000 0.293 21 K C -1.912 174.684 176.600 -0.008 0.000 1.045 21 K CA -0.962 55.320 56.287 -0.008 0.000 0.880 21 K CB 2.301 34.797 32.500 -0.007 0.000 1.552 21 K HN -0.578 7.668 8.250 -0.007 0.000 0.404 22 I N 1.363 121.928 120.570 -0.008 0.000 2.525 22 I HA 0.347 4.512 4.170 -0.008 0.000 0.301 22 I C -1.411 174.702 176.117 -0.007 0.000 0.992 22 I CA -0.775 60.521 61.300 -0.008 0.000 1.162 22 I CB 0.478 38.472 38.000 -0.009 0.000 1.332 22 I HN 0.009 8.214 8.210 -0.008 0.000 0.458 23 L N 2.494 123.714 121.223 -0.006 0.000 3.133 23 L HA 0.396 4.733 4.340 -0.005 0.000 0.280 23 L C -1.848 175.020 176.870 -0.005 0.000 1.009 23 L CA -0.689 54.148 54.840 -0.005 0.000 0.982 23 L CB 1.668 43.724 42.059 -0.005 0.000 1.530 23 L HN -0.166 8.060 8.230 -0.006 0.000 0.394 24 K N 0.315 120.712 120.400 -0.004 0.000 2.984 24 K HA 0.314 4.632 4.320 -0.004 0.000 0.211 24 K C -2.557 174.042 176.600 -0.003 0.000 1.174 24 K CA -1.174 55.111 56.287 -0.004 0.000 0.978 24 K CB 0.863 33.361 32.500 -0.003 0.000 1.212 24 K HN 0.464 8.711 8.250 -0.004 0.000 0.589 25 P HA 0.271 4.690 4.420 -0.002 0.000 0.275 25 P C -0.811 176.488 177.300 -0.002 0.000 1.228 25 P CA -0.222 62.876 63.100 -0.002 0.000 0.786 25 P CB 1.199 32.898 31.700 -0.002 0.000 0.927 26 G N 1.240 110.039 108.800 -0.001 0.000 2.220 26 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.221 26 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.221 26 G C -0.536 174.364 174.900 -0.001 0.000 2.189 26 G CA -0.297 44.803 45.100 -0.001 0.000 1.153 26 G HN 0.549 8.838 8.290 -0.001 0.000 0.621 27 S N 0.040 115.740 115.700 -0.001 0.000 2.809 27 S HA 0.189 4.659 4.470 -0.000 0.000 0.248 27 S C -0.506 174.094 174.600 -0.000 0.000 1.071 27 S CA 0.060 58.260 58.200 -0.001 0.000 1.059 27 S CB 1.224 64.423 63.200 -0.001 0.000 0.923 27 S HN 0.023 8.332 8.310 -0.001 0.000 0.516 28 T N 3.760 118.313 114.554 -0.000 0.000 2.949 28 T HA 0.081 4.431 4.350 -0.000 0.000 0.287 28 T C -0.994 173.707 174.700 0.000 0.000 1.034 28 T CA -0.797 61.303 62.100 -0.000 0.000 1.018 28 T CB 1.221 70.089 68.868 -0.000 0.000 1.135 28 T HN -0.541 7.636 8.240 -0.000 0.063 0.532 29 A N 2.754 125.574 122.820 0.000 0.000 2.273 29 A HA 0.398 4.718 4.320 0.001 0.000 0.315 29 A C -0.758 176.826 177.584 0.001 0.000 1.256 29 A CA -0.534 51.504 52.037 0.001 0.000 0.851 29 A CB 0.546 19.546 19.000 0.001 0.000 1.172 29 A HN 0.180 8.330 8.150 0.000 0.000 0.508 30 L N 1.208 122.432 121.223 0.001 0.000 2.912 30 L HA -0.310 4.031 4.340 0.001 0.000 0.582 30 L C -0.344 176.527 176.870 0.001 0.000 1.001 30 L CA 0.190 55.030 54.840 0.001 0.000 1.305 30 L CB -0.758 41.302 42.059 0.001 0.000 1.620 30 L HN 0.448 8.678 8.230 0.001 0.000 0.785 31 K N 1.870 122.271 120.400 0.001 0.000 2.267 31 K HA 0.141 4.461 4.320 0.001 0.000 0.213 31 K C 0.251 176.851 176.600 0.001 0.000 1.060 31 K CA 0.802 57.089 56.287 0.001 0.000 0.935 31 K CB 0.634 33.134 32.500 0.001 0.000 1.096 31 K HN 0.171 8.421 8.250 0.001 0.000 0.468 32 T N 2.512 117.067 114.554 0.001 0.000 2.886 32 T HA 0.291 4.642 4.350 0.001 0.000 0.292 32 T C -2.320 172.381 174.700 0.002 0.000 1.012 32 T CA -2.397 59.704 62.100 0.001 0.000 0.982 32 T CB 1.142 70.011 68.868 0.001 0.000 1.018 32 T HN -0.485 7.756 8.240 0.001 0.000 0.451 33 P HA 0.004 4.426 4.420 0.002 0.000 0.235 33 P C -1.423 175.879 177.300 0.002 0.000 1.765 33 P CA -0.383 62.718 63.100 0.002 0.000 1.034 33 P CB -1.610 30.091 31.700 0.002 0.000 1.984 34 T N 1.958 116.513 114.554 0.002 0.000 2.733 34 T HA 0.033 4.384 4.350 0.003 0.000 0.294 34 T C -0.362 174.340 174.700 0.003 0.000 0.956 34 T CA -0.571 61.531 62.100 0.002 0.000 0.987 34 T CB 0.636 69.505 68.868 0.002 0.000 0.920 34 T HN -0.159 8.024 8.240 0.002 0.058 0.470 35 A N 7.771 130.593 122.820 0.003 0.000 2.264 35 A HA 0.318 4.640 4.320 0.004 0.000 0.304 35 A C -0.929 176.658 177.584 0.004 0.000 1.100 35 A CA -0.748 51.291 52.037 0.004 0.000 0.839 35 A CB 0.963 19.965 19.000 0.004 0.000 1.121 35 A HN 0.434 8.586 8.150 0.003 0.000 0.496 36 V N -0.650 119.267 119.914 0.005 0.000 3.267 36 V HA 0.264 4.387 4.120 0.005 0.000 0.317 36 V C -0.542 175.555 176.094 0.006 0.000 1.131 36 V CA -0.954 61.349 62.300 0.005 0.000 1.031 36 V CB 0.748 32.574 31.823 0.006 0.000 1.159 36 V HN -0.346 7.847 8.190 0.005 0.000 0.454 37 V N -1.350 118.568 119.914 0.007 0.000 3.170 37 V HA 0.503 4.627 4.120 0.007 0.000 0.309 37 V C -1.288 174.810 176.094 0.008 0.000 1.071 37 V CA -1.052 61.253 62.300 0.007 0.000 1.063 37 V CB 1.732 33.560 31.823 0.008 0.000 1.123 37 V HN 0.508 8.703 8.190 0.007 0.000 0.464 38 A N 2.857 125.682 122.820 0.008 0.000 2.508 38 A HA 0.415 4.740 4.320 0.008 0.000 0.336 38 A C -1.211 176.378 177.584 0.009 0.000 1.360 38 A CA -1.364 50.678 52.037 0.008 0.000 0.841 38 A CB 0.045 19.049 19.000 0.007 0.000 1.136 38 A HN 0.129 8.284 8.150 0.007 0.000 0.489 39 P HA 0.021 4.448 4.420 0.011 0.000 0.230 39 P C -0.823 176.483 177.300 0.010 0.000 1.158 39 P CA 0.792 63.898 63.100 0.011 0.000 0.769 39 P CB 0.180 31.888 31.700 0.013 0.000 0.807 40 V N -1.569 118.350 119.914 0.009 0.000 3.369 40 V HA 0.170 4.295 4.120 0.009 0.000 0.309 40 V C -1.188 174.910 176.094 0.007 0.000 1.069 40 V CA -1.783 60.522 62.300 0.008 0.000 1.042 40 V CB 1.471 33.299 31.823 0.008 0.000 1.192 40 V HN -0.422 7.714 8.190 0.009 0.060 0.447 41 E N -0.887 119.317 120.200 0.007 0.000 2.446 41 E HA 0.198 4.552 4.350 0.006 0.000 0.276 41 E C -0.735 175.868 176.600 0.005 0.000 0.969 41 E CA -1.434 54.970 56.400 0.006 0.000 0.800 41 E CB 1.621 31.325 29.700 0.006 0.000 1.341 41 E HN -0.047 8.317 8.360 0.007 0.000 0.460 42 K N 1.231 121.634 120.400 0.004 0.000 2.368 42 K HA 0.015 4.337 4.320 0.004 0.000 0.282 42 K C -0.551 176.051 176.600 0.004 0.000 1.035 42 K CA 0.697 56.987 56.287 0.004 0.000 0.973 42 K CB 0.134 32.636 32.500 0.004 0.000 0.957 42 K HN 0.345 8.598 8.250 0.004 0.000 0.474 43 T N 4.039 118.596 114.554 0.004 0.000 3.305 43 T HA 0.283 4.635 4.350 0.003 0.000 0.348 43 T C -0.759 173.943 174.700 0.003 0.000 1.394 43 T CA -0.202 61.900 62.100 0.003 0.000 1.549 43 T CB 0.232 69.102 68.868 0.004 0.000 0.962 43 T HN 0.117 8.359 8.240 0.004 0.000 0.609 44 I N 1.266 121.838 120.570 0.003 0.000 4.032 44 I HA 0.098 4.270 4.170 0.003 0.000 0.313 44 I C 0.771 176.889 176.117 0.002 0.000 1.272 44 I CA 0.559 61.860 61.300 0.002 0.000 1.307 44 I CB 0.640 38.642 38.000 0.002 0.000 1.155 44 I HN -0.142 8.070 8.210 0.003 0.000 0.431 45 S N 0.007 115.708 115.700 0.002 0.000 2.596 45 S HA 0.042 4.513 4.470 0.002 0.000 0.248 45 S C -0.958 173.643 174.600 0.002 0.000 1.162 45 S CA -0.031 58.170 58.200 0.002 0.000 1.185 45 S CB -0.849 62.352 63.200 0.002 0.000 0.833 45 S HN -0.232 8.079 8.310 0.002 0.000 0.472 46 S N 0.524 116.225 115.700 0.002 0.000 3.538 46 S HA -0.398 4.073 4.470 0.002 0.000 0.640 46 S C -1.636 172.966 174.600 0.002 0.000 2.388 46 S CA 1.434 59.635 58.200 0.002 0.000 2.560 46 S CB -0.029 63.172 63.200 0.001 0.000 0.328 46 S HN -0.666 7.549 8.310 0.002 0.096 1.791 47 E N 0.056 120.257 120.200 0.002 0.000 7.535 47 E HA -0.285 4.066 4.350 0.002 0.000 0.448 47 E C -2.579 174.022 176.600 0.002 0.000 0.360 47 E CA 0.919 57.321 56.400 0.002 0.000 0.661 47 E CB 0.462 30.163 29.700 0.002 0.000 0.961 47 E HN 0.036 8.397 8.360 0.002 0.000 0.270 48 K N 2.167 122.569 120.400 0.003 0.000 2.435 48 K HA 0.197 4.519 4.320 0.004 0.000 0.251 48 K C -0.621 175.981 176.600 0.003 0.000 0.954 48 K CA -1.023 55.266 56.287 0.003 0.000 0.820 48 K CB 1.623 34.126 32.500 0.004 0.000 1.292 48 K HN 0.086 8.337 8.250 0.002 0.000 0.436 49 A N 1.767 124.589 122.820 0.004 0.000 6.366 49 A HA -0.311 4.012 4.320 0.005 0.000 0.248 49 A C -0.995 176.591 177.584 0.003 0.000 2.181 49 A CA 1.073 53.113 52.037 0.004 0.000 0.702 49 A CB -0.865 18.138 19.000 0.005 0.000 1.003 49 A HN 0.274 8.427 8.150 0.005 0.000 0.367 50 S N -0.179 115.523 115.700 0.003 0.000 3.829 50 S HA 0.105 4.576 4.470 0.002 0.000 0.201 50 S C -0.847 173.754 174.600 0.001 0.000 1.005 50 S CA -0.035 58.166 58.200 0.002 0.000 0.935 50 S CB 0.782 63.983 63.200 0.003 0.000 1.181 50 S HN 0.259 8.571 8.310 0.004 0.000 0.622 51 S N -0.222 115.478 115.700 0.001 0.000 3.066 51 S HA -0.113 4.356 4.470 -0.001 0.000 0.845 51 S C -0.937 173.661 174.600 -0.002 0.000 0.957 51 S CA 1.057 59.256 58.200 -0.001 0.000 1.344 51 S CB 0.160 63.359 63.200 -0.002 0.000 0.987 51 S HN 0.029 8.341 8.310 0.002 0.000 0.359 52 T N 1.961 116.514 114.554 -0.003 0.000 3.908 52 T HA 0.024 4.371 4.350 -0.005 0.000 0.282 52 T C -2.333 172.364 174.700 -0.005 0.000 0.854 52 T CA 0.485 62.583 62.100 -0.004 0.000 1.194 52 T CB -0.380 68.486 68.868 -0.003 0.000 0.975 52 T HN -0.252 7.987 8.240 -0.003 0.000 0.426 53 P HA -0.001 4.415 4.420 -0.005 0.000 0.257 53 P C -1.053 176.242 177.300 -0.008 0.000 1.269 53 P CA 0.435 63.532 63.100 -0.005 0.000 1.122 53 P CB -0.548 31.150 31.700 -0.002 0.000 1.285 54 S N 4.211 119.904 115.700 -0.011 0.000 2.654 54 S HA 0.203 4.663 4.470 -0.016 0.000 0.283 54 S C -0.345 174.244 174.600 -0.018 0.000 1.180 54 S CA -0.422 57.769 58.200 -0.016 0.000 1.021 54 S CB 1.252 64.442 63.200 -0.017 0.000 1.018 54 S HN -0.064 8.240 8.310 -0.010 0.000 0.532 55 S N 1.323 117.009 115.700 -0.024 0.000 2.537 55 S HA 0.181 4.638 4.470 -0.021 0.000 0.301 55 S C -0.105 174.476 174.600 -0.031 0.000 1.092 55 S CA -0.470 57.715 58.200 -0.026 0.000 1.048 55 S CB 1.392 64.574 63.200 -0.030 0.000 1.053 55 S HN 0.151 8.444 8.310 -0.027 0.000 0.501 56 E N 3.071 123.253 120.200 -0.029 0.000 2.060 56 E HA -0.012 4.320 4.350 -0.030 0.000 0.189 56 E C -1.016 175.561 176.600 -0.038 0.000 0.974 56 E CA 0.596 56.978 56.400 -0.030 0.000 0.808 56 E CB 0.403 30.088 29.700 -0.024 0.000 0.768 56 E HN 0.389 8.733 8.360 -0.025 0.000 0.453 57 T N 0.554 115.084 114.554 -0.040 0.000 2.626 57 T HA -0.352 3.970 4.350 -0.047 0.000 0.494 57 T C -0.673 173.999 174.700 -0.046 0.000 0.803 57 T CA 0.164 62.235 62.100 -0.049 0.000 2.618 57 T CB -0.942 67.888 68.868 -0.064 0.000 1.693 57 T HN -0.137 8.082 8.240 -0.035 0.000 0.539 58 Q N 4.266 124.042 119.800 -0.040 0.000 2.317 58 Q HA 0.015 4.335 4.340 -0.033 0.000 0.229 58 Q C 0.080 176.055 176.000 -0.042 0.000 0.984 58 Q CA 0.348 56.130 55.803 -0.035 0.000 0.911 58 Q CB 1.188 29.911 28.738 -0.026 0.000 1.217 58 Q HN 0.174 8.422 8.270 -0.038 0.000 0.501 59 E N 1.149 121.327 120.200 -0.037 0.000 2.038 59 E HA -0.018 4.299 4.350 -0.055 0.000 0.190 59 E C -0.109 176.467 176.600 -0.040 0.000 0.967 59 E CA 0.935 57.308 56.400 -0.045 0.000 0.816 59 E CB 0.370 30.044 29.700 -0.043 0.000 0.784 59 E HN 0.424 8.767 8.360 -0.029 0.000 0.456 60 E N -3.912 116.281 120.200 -0.011 0.000 8.880 60 E HA -0.358 4.024 4.350 0.054 0.000 0.183 60 E C -1.083 175.544 176.600 0.046 0.000 1.450 60 E CA 0.578 56.995 56.400 0.029 0.000 2.521 60 E CB -0.466 29.243 29.700 0.015 0.000 1.229 60 E HN -0.290 8.066 8.360 -0.007 0.000 0.443 61 F N 1.477 121.402 119.950 -0.042 0.000 2.619 61 F HA 0.037 4.548 4.527 -0.027 0.000 0.350 61 F C -0.566 175.204 175.800 -0.049 0.000 1.259 61 F CA -0.110 57.868 58.000 -0.036 0.000 1.204 61 F CB -0.260 38.723 39.000 -0.028 0.000 1.556 61 F HN -0.006 8.430 8.300 0.226 0.000 0.650 62 V N 7.747 127.573 119.914 -0.145 0.000 2.393 62 V HA -0.206 3.835 4.120 -0.131 0.000 0.257 62 V C -0.734 175.313 176.094 -0.078 0.000 1.040 62 V CA 1.169 63.391 62.300 -0.131 0.000 1.097 62 V CB -0.599 31.143 31.823 -0.135 0.000 1.101 62 V HN -0.290 7.746 8.190 -0.213 0.027 0.479 63 D N 4.378 124.799 120.400 0.034 0.000 2.785 63 D HA 0.235 4.941 4.640 0.109 0.000 0.324 63 D C -1.851 174.528 176.300 0.131 0.000 1.523 63 D CA -0.307 53.766 54.000 0.123 0.000 0.789 63 D CB 1.352 42.309 40.800 0.262 0.000 1.171 63 D HN -0.251 8.132 8.370 0.022 0.000 0.447 64 D N -2.039 118.414 120.400 0.087 0.000 2.720 64 D HA 0.039 4.824 4.640 0.241 0.000 0.239 64 D C -1.775 174.517 176.300 -0.015 0.000 1.218 64 D CA -0.043 54.031 54.000 0.124 0.000 0.748 64 D CB 1.193 42.020 40.800 0.046 0.000 1.387 64 D HN -0.639 7.706 8.370 -0.042 0.000 0.438 65 F N -1.312 118.638 119.950 -0.000 0.000 2.664 65 F HA 0.263 4.792 4.527 0.003 0.000 0.317 65 F C -1.146 174.650 175.800 -0.007 0.000 1.108 65 F CA -0.569 57.430 58.000 -0.003 0.000 0.957 65 F CB 2.887 41.883 39.000 -0.008 0.000 1.365 65 F HN -0.031 8.453 8.300 0.307 0.000 0.475 66 R N 1.835 122.447 120.500 0.186 0.000 2.686 66 R HA 0.270 4.658 4.340 0.079 0.000 0.286 66 R C -1.666 174.696 176.300 0.103 0.000 0.969 66 R CA -0.961 55.199 56.100 0.101 0.000 0.898 66 R CB 3.263 33.597 30.300 0.057 0.000 1.183 66 R HN 0.189 8.594 8.270 0.225 0.000 0.456 67 V N 0.547 120.500 119.914 0.065 0.000 2.572 67 V HA -0.306 3.952 4.120 0.057 -0.104 0.291 67 V C 1.305 177.450 176.094 0.085 0.000 1.039 67 V CA -0.011 62.325 62.300 0.060 0.000 1.055 67 V CB -0.678 31.167 31.823 0.036 0.000 0.969 67 V HN 0.162 8.379 8.190 0.046 0.000 0.482 68 G N 8.165 117.037 108.800 0.119 0.000 2.167 68 G HA2 -0.329 3.750 3.960 0.198 0.000 0.194 68 G HA3 -0.329 3.704 3.960 0.122 0.000 0.194 68 G C -1.392 173.632 174.900 0.206 0.000 1.027 68 G CA -0.336 44.862 45.100 0.163 0.000 0.717 68 G HN 0.507 8.868 8.290 0.117 0.000 0.501 69 E N -0.878 119.431 120.200 0.181 0.000 2.288 69 E HA 0.201 4.638 4.350 0.146 0.000 0.268 69 E C -1.602 174.988 176.600 -0.017 0.000 0.885 69 E CA -1.567 54.908 56.400 0.124 0.000 0.767 69 E CB 3.512 33.282 29.700 0.115 0.000 1.220 69 E HN -0.417 8.038 8.360 0.159 0.000 0.427 70 R N 3.372 123.794 120.500 -0.130 0.000 2.267 70 R HA 0.551 4.625 4.340 -0.831 -0.233 0.319 70 R C -0.272 176.013 176.300 -0.025 0.000 1.067 70 R CA -0.209 55.655 56.100 -0.393 0.000 0.936 70 R CB 0.179 30.266 30.300 -0.356 0.000 1.006 70 R HN 0.312 8.574 8.270 -0.012 0.000 0.452 71 V N -1.242 118.592 119.914 -0.134 0.000 3.040 71 V HA 0.566 4.977 4.120 0.485 0.000 0.312 71 V C -2.452 173.671 176.094 0.049 0.000 1.115 71 V CA -3.247 59.161 62.300 0.180 0.000 0.998 71 V CB 3.335 35.243 31.823 0.141 0.000 1.042 71 V HN 0.709 8.659 8.190 -0.401 0.000 0.433 72 W N 0.916 122.189 121.300 -0.046 0.000 2.296 72 W HA 0.239 4.969 4.660 -0.061 -0.107 0.316 72 W C -0.113 176.380 176.519 -0.043 0.000 1.022 72 W CA -1.711 55.605 57.345 -0.047 0.000 1.324 72 W CB 1.896 31.337 29.460 -0.032 0.000 1.227 72 W HN 0.886 9.308 8.180 0.595 0.115 0.409 73 V N 7.043 126.979 119.914 0.037 0.000 2.529 73 V HA -0.294 3.823 4.120 -0.004 0.000 0.292 73 V C 0.674 176.799 176.094 0.051 0.000 1.028 73 V CA 1.898 64.204 62.300 0.010 0.000 1.074 73 V CB -0.078 31.722 31.823 -0.039 0.000 0.958 73 V HN 0.696 8.749 8.190 -0.076 0.092 0.481 74 N N 7.391 126.115 118.700 0.041 0.000 2.741 74 N HA -0.399 4.358 4.740 0.028 0.000 0.251 74 N C -0.088 175.464 175.510 0.070 0.000 1.112 74 N CA 1.251 54.327 53.050 0.043 0.000 0.750 74 N CB -0.578 37.929 38.487 0.033 0.000 1.119 74 N HN 0.484 8.877 8.380 0.021 0.000 0.561 75 G N -1.722 107.146 108.800 0.114 0.000 2.249 75 G HA2 -0.430 3.625 3.960 0.158 0.000 0.273 75 G HA3 -0.430 3.571 3.960 0.068 0.000 0.273 75 G C -1.619 173.380 174.900 0.166 0.000 1.036 75 G CA 0.597 45.773 45.100 0.127 0.000 0.824 75 G HN -0.061 8.257 8.290 0.129 0.049 0.504 76 N N -4.697 114.146 118.700 0.238 0.000 2.898 76 N HA -0.027 4.930 4.740 0.361 0.000 0.203 76 N C -1.761 173.835 175.510 0.144 0.000 1.276 76 N CA 0.297 53.488 53.050 0.235 0.000 1.743 76 N CB 0.673 39.233 38.487 0.121 0.000 1.505 76 N HN -0.168 8.234 8.380 0.226 0.113 0.636 77 K N 0.014 120.462 120.400 0.079 0.000 2.800 77 K HA 0.380 4.623 4.320 -0.129 0.000 0.275 77 K C -2.795 173.511 176.600 -0.491 0.000 1.294 77 K CA -1.611 54.588 56.287 -0.147 0.000 1.014 77 K CB 3.069 35.526 32.500 -0.072 0.000 1.380 77 K HN -0.243 8.143 8.250 0.226 0.000 0.543 78 P HA 0.271 3.548 4.420 -2.218 -0.187 0.267 78 P C -0.750 176.096 177.300 -0.757 0.000 1.205 78 P CA -0.419 61.786 63.100 -1.492 0.000 0.765 78 P CB 0.489 31.348 31.700 -1.403 0.000 0.828 79 G N 0.618 108.980 108.800 -0.730 0.000 2.608 79 G HA2 0.492 4.387 3.960 -0.249 0.000 0.291 79 G HA3 0.492 4.303 3.960 -0.256 -0.005 0.291 79 G C -3.105 171.489 174.900 -0.509 0.000 1.425 79 G CA 0.438 45.292 45.100 -0.409 0.000 0.787 79 G HN 0.348 8.099 8.290 -0.898 0.000 0.484 80 F N -1.386 118.488 119.950 -0.127 0.000 2.444 80 F HA 0.681 5.396 4.527 -0.062 -0.225 0.342 80 F C 0.541 176.280 175.800 -0.102 0.000 1.121 80 F CA -1.693 56.260 58.000 -0.079 0.000 0.997 80 F CB 2.876 41.850 39.000 -0.043 0.000 1.130 80 F HN -0.356 8.077 8.300 0.223 0.000 0.454 81 I N 4.274 124.868 120.570 0.040 0.000 2.533 81 I HA -0.265 3.915 4.170 -0.170 -0.112 0.284 81 I C 0.018 176.113 176.117 -0.037 0.000 1.109 81 I CA 1.741 63.005 61.300 -0.059 0.000 1.412 81 I CB -0.699 37.283 38.000 -0.030 0.000 1.396 81 I HN 0.154 8.392 8.210 0.048 0.000 0.543 82 Q N 5.594 125.287 119.800 -0.179 0.000 2.431 82 Q HA 0.132 4.499 4.340 0.044 0.000 0.244 82 Q C -0.440 175.585 176.000 0.042 0.000 0.880 82 Q CA 0.626 56.395 55.803 -0.056 0.000 0.954 82 Q CB 2.354 31.087 28.738 -0.009 0.000 1.105 82 Q HN 0.855 8.768 8.270 -0.397 0.118 0.558 83 F N -0.422 119.362 119.950 -0.277 0.000 2.546 83 F HA 0.154 4.720 4.527 0.065 0.000 0.320 83 F C -2.090 173.702 175.800 -0.013 0.000 1.076 83 F CA -0.648 57.325 58.000 -0.045 0.000 0.928 83 F CB 3.178 42.231 39.000 0.087 0.000 1.189 83 F HN -0.723 7.382 8.300 -0.324 0.000 0.465 84 L N 4.827 125.754 121.223 -0.495 0.000 2.620 84 L HA 0.452 4.917 4.340 -0.050 -0.154 0.261 84 L C -0.981 175.692 176.870 -0.328 0.000 0.978 84 L CA -0.482 54.214 54.840 -0.239 0.000 0.897 84 L CB 2.121 44.112 42.059 -0.114 0.000 1.207 84 L HN 0.238 7.818 8.230 -1.083 0.000 0.425 85 G N 3.266 112.013 108.800 -0.088 0.000 2.455 85 G HA2 -0.082 3.939 3.960 0.017 0.000 0.223 85 G HA3 -0.082 3.820 3.960 -0.097 0.000 0.223 85 G C -3.118 171.932 174.900 0.249 0.000 1.226 85 G CA 0.502 45.609 45.100 0.012 0.000 0.948 85 G HN 0.153 8.506 8.290 0.104 0.000 0.478 86 E N 1.847 122.204 120.200 0.261 0.000 2.242 86 E HA 0.865 5.621 4.350 0.311 -0.220 0.275 86 E C 0.474 177.259 176.600 0.309 0.000 1.002 86 E CA -1.079 55.482 56.400 0.269 0.000 0.841 86 E CB 1.809 31.600 29.700 0.152 0.000 1.109 86 E HN 0.143 8.620 8.360 0.195 0.000 0.394 87 T N -0.288 114.276 114.554 0.017 0.000 2.852 87 T HA 0.225 4.658 4.350 0.137 0.000 0.281 87 T C 0.060 174.644 174.700 -0.194 0.000 0.993 87 T CA -1.667 60.261 62.100 -0.286 0.000 0.933 87 T CB 1.283 69.261 68.868 -1.483 0.000 1.187 87 T HN 0.189 8.429 8.240 0.000 0.000 0.559 88 Q N -0.083 119.659 119.800 -0.096 0.000 2.175 88 Q HA 0.270 4.588 4.340 -0.038 0.000 0.225 88 Q C -0.496 175.499 176.000 -0.008 0.000 0.837 88 Q CA 0.296 56.093 55.803 -0.010 0.000 1.032 88 Q CB 0.856 29.636 28.738 0.071 0.000 1.137 88 Q HN 0.289 8.596 8.270 0.061 0.000 0.483 89 F N -4.831 115.049 119.950 -0.117 0.000 2.577 89 F HA 0.460 4.935 4.527 -0.088 0.000 0.282 89 F C -0.220 175.518 175.800 -0.102 0.000 0.957 89 F CA -0.590 57.325 58.000 -0.142 0.000 1.168 89 F CB 1.303 40.154 39.000 -0.249 0.000 0.958 89 F HN -0.645 7.017 8.300 -0.942 0.072 0.702 90 A N 0.803 123.223 122.820 -0.666 0.000 2.371 90 A HA 0.517 4.852 4.320 0.026 0.000 0.311 90 A C -3.059 174.463 177.584 -0.104 0.000 1.068 90 A CA -2.650 49.285 52.037 -0.169 0.000 0.744 90 A CB 0.724 19.818 19.000 0.156 0.000 1.239 90 A HN -0.661 6.365 8.150 -1.873 0.000 0.435 91 P HA -0.025 4.408 4.420 0.022 0.000 0.274 91 P C -1.034 176.327 177.300 0.101 0.000 1.291 91 P CA -0.109 63.021 63.100 0.050 0.000 0.815 91 P CB -0.462 31.262 31.700 0.040 0.000 0.897 92 G N 2.847 111.721 108.800 0.122 0.000 2.327 92 G HA2 -0.126 3.843 3.960 0.015 0.000 0.291 92 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.291 92 G C -3.089 171.857 174.900 0.077 0.000 1.290 92 G CA 0.079 45.213 45.100 0.056 0.000 0.857 92 G HN -0.513 7.848 8.290 0.118 0.000 0.520 93 Q N -0.191 119.544 119.800 -0.108 0.000 2.271 93 Q HA 0.365 4.941 4.340 0.126 -0.161 0.258 93 Q C -0.609 175.252 176.000 -0.232 0.000 0.936 93 Q CA -0.216 55.561 55.803 -0.044 0.000 0.909 93 Q CB 1.571 30.280 28.738 -0.048 0.000 1.253 93 Q HN 0.061 8.213 8.270 -0.197 0.000 0.440 94 W N 3.027 124.381 121.300 0.089 0.000 3.017 94 W HA 0.137 4.866 4.660 0.116 0.000 0.341 94 W C -2.192 174.430 176.519 0.171 0.000 1.180 94 W CA -1.046 56.398 57.345 0.166 0.000 1.097 94 W CB 4.061 33.689 29.460 0.280 0.000 1.468 94 W HN 1.109 9.417 8.180 0.399 0.111 0.584 95 A N -1.451 121.607 122.820 0.397 0.000 2.476 95 A HA 0.737 5.345 4.320 0.149 -0.199 0.280 95 A C -1.570 175.939 177.584 -0.125 0.000 1.081 95 A CA -0.662 51.436 52.037 0.102 0.000 0.753 95 A CB 2.600 21.536 19.000 -0.106 0.000 1.248 95 A HN 0.206 8.671 8.150 0.525 0.000 0.424 96 G N 3.640 112.206 108.800 -0.389 0.000 2.519 96 G HA2 0.363 3.791 3.960 -1.178 0.000 0.306 96 G HA3 0.363 3.050 3.960 -2.122 0.000 0.306 96 G C -1.752 172.441 174.900 -1.178 0.000 0.965 96 G CA -0.446 43.880 45.100 -1.291 0.000 1.291 96 G HN -0.013 8.126 8.290 -0.080 0.103 0.450 97 I N 6.075 126.287 120.570 -0.597 0.000 2.566 97 I HA 0.360 4.531 4.170 -0.303 -0.182 0.303 97 I C -0.669 175.385 176.117 -0.104 0.000 0.983 97 I CA -0.844 60.272 61.300 -0.307 0.000 1.235 97 I CB 2.990 40.871 38.000 -0.199 0.000 1.386 97 I HN -0.319 7.619 8.210 -0.454 0.000 0.494 98 V N 3.851 123.778 119.914 0.022 0.000 2.313 98 V HA 0.165 4.382 4.120 0.162 0.000 0.278 98 V C -0.580 175.561 176.094 0.078 0.000 1.017 98 V CA -1.226 61.150 62.300 0.127 0.000 0.823 98 V CB -0.180 31.756 31.823 0.188 0.000 1.010 98 V HN 0.118 8.272 8.190 0.023 0.050 0.443 99 L N 7.011 128.249 121.223 0.025 0.000 2.476 99 L HA -0.032 4.428 4.340 -0.082 -0.169 0.264 99 L C 0.494 177.369 176.870 0.009 0.000 1.224 99 L CA 0.645 55.471 54.840 -0.024 0.000 0.821 99 L CB 0.808 42.846 42.059 -0.034 0.000 1.101 99 L HN -0.480 7.665 8.230 0.036 0.106 0.488 100 D N -1.098 119.289 120.400 -0.021 0.000 2.525 100 D HA 0.099 4.759 4.640 0.033 0.000 0.229 100 D C -1.349 174.949 176.300 -0.003 0.000 1.202 100 D CA 0.520 54.524 54.000 0.007 0.000 0.828 100 D CB 0.571 41.377 40.800 0.010 0.000 1.008 100 D HN 0.111 8.438 8.370 -0.071 0.000 0.493 101 E N -2.022 118.174 120.200 -0.008 0.000 2.388 101 E HA 0.255 4.604 4.350 -0.000 0.000 0.280 101 E C -2.273 174.324 176.600 -0.004 0.000 1.019 101 E CA -2.078 54.319 56.400 -0.005 0.000 0.806 101 E CB 3.314 33.009 29.700 -0.008 0.000 1.246 101 E HN -0.573 7.696 8.360 -0.009 0.086 0.443 102 P HA 0.129 4.704 4.420 -0.003 -0.157 0.231 102 P C -1.137 176.161 177.300 -0.002 0.000 1.756 102 P CA 0.776 63.875 63.100 -0.003 0.000 0.990 102 P CB -1.101 30.598 31.700 -0.003 0.000 1.973 103 I N -5.379 115.190 120.570 -0.003 0.000 3.426 103 I HA 0.529 4.699 4.170 0.000 0.000 0.329 103 I C -0.928 175.190 176.117 0.001 0.000 1.553 103 I CA -1.597 59.702 61.300 -0.001 0.000 1.019 103 I CB 0.179 38.178 38.000 -0.001 0.000 1.376 103 I HN 0.244 8.384 8.210 -0.004 0.067 0.525 104 G N 1.173 109.974 108.800 0.001 0.000 2.695 104 G HA2 0.098 4.063 3.960 0.009 0.000 0.213 104 G HA3 0.098 4.121 3.960 0.008 -0.059 0.213 104 G C -1.034 173.870 174.900 0.008 0.000 1.406 104 G CA -0.813 44.291 45.100 0.007 0.000 1.049 104 G HN -0.483 7.735 8.290 -0.000 0.072 0.573 105 K N -1.788 118.618 120.400 0.011 0.000 2.868 105 K HA 0.197 4.516 4.320 -0.001 0.000 0.197 105 K C -0.129 176.469 176.600 -0.004 0.000 1.543 105 K CA 0.520 56.810 56.287 0.005 0.000 1.212 105 K CB 2.414 34.923 32.500 0.015 0.000 1.840 105 K HN 0.198 8.458 8.250 0.017 0.000 0.571 106 N N -0.233 118.473 118.700 0.010 0.000 2.478 106 N HA 0.021 4.748 4.740 -0.022 0.000 0.275 106 N C -1.513 173.978 175.510 -0.032 0.000 1.221 106 N CA -0.083 52.967 53.050 -0.000 0.000 0.979 106 N CB 2.008 40.533 38.487 0.063 0.000 1.202 106 N HN -0.463 7.935 8.380 0.031 0.000 0.564 107 D N -1.678 118.678 120.400 -0.074 0.000 2.670 107 D HA 0.157 4.722 4.640 -0.124 0.000 0.255 107 D C 0.646 176.760 176.300 -0.310 0.000 1.286 107 D CA -1.037 52.878 54.000 -0.142 0.000 0.830 107 D CB -0.099 40.638 40.800 -0.106 0.000 1.065 107 D HN 0.357 8.693 8.370 -0.058 0.000 0.486 108 G N 0.637 109.185 108.800 -0.421 0.000 2.225 108 G HA2 -0.436 2.876 3.960 -1.079 0.000 0.264 108 G HA3 -0.436 2.627 3.960 -1.797 -0.182 0.264 108 G C -2.015 172.726 174.900 -0.264 0.000 1.060 108 G CA 0.961 45.473 45.100 -0.980 0.000 0.833 108 G HN -0.484 7.611 8.290 -0.206 0.071 0.498 109 S N -2.213 113.517 115.700 0.050 0.000 2.562 109 S HA 0.703 5.548 4.470 0.284 -0.204 0.274 109 S C -1.492 173.163 174.600 0.091 0.000 1.160 109 S CA -0.965 57.309 58.200 0.124 0.000 0.933 109 S CB 3.425 66.615 63.200 -0.017 0.000 1.100 109 S HN -0.688 7.659 8.310 0.061 0.000 0.468 110 V N 2.722 122.728 119.914 0.153 0.000 2.443 110 V HA 0.095 4.126 4.120 -0.148 0.000 0.293 110 V C -0.116 175.980 176.094 0.004 0.000 1.021 110 V CA -0.924 61.355 62.300 -0.034 0.000 0.848 110 V CB 1.082 32.780 31.823 -0.209 0.000 0.998 110 V HN 0.517 8.910 8.190 0.338 0.000 0.424 111 A N 8.269 131.054 122.820 -0.057 0.000 2.832 111 A HA -0.316 3.974 4.320 -0.051 0.000 0.280 111 A C 0.175 177.740 177.584 -0.032 0.000 1.464 111 A CA 0.753 52.766 52.037 -0.039 0.000 0.804 111 A CB -1.341 17.647 19.000 -0.019 0.000 1.020 111 A HN 0.879 8.972 8.150 -0.095 0.000 0.563 112 G N -5.215 103.564 108.800 -0.035 0.000 2.258 112 G HA2 -0.344 3.589 3.960 -0.045 0.000 0.233 112 G HA3 -0.344 3.589 3.960 -0.045 0.000 0.233 112 G C -0.294 174.566 174.900 -0.066 0.000 1.006 112 G CA -0.123 44.950 45.100 -0.046 0.000 0.620 112 G HN -0.061 8.184 8.290 -0.034 0.025 0.511 113 V N 4.192 124.060 119.914 -0.077 0.000 2.421 113 V HA -0.277 3.715 4.120 -0.213 0.000 0.271 113 V C -0.983 174.959 176.094 -0.252 0.000 1.031 113 V CA 0.681 62.853 62.300 -0.214 0.000 1.032 113 V CB 0.058 31.692 31.823 -0.315 0.000 1.009 113 V HN -0.334 7.648 8.190 -0.036 0.186 0.477 114 R N 7.400 127.752 120.500 -0.247 0.000 2.210 114 R HA 0.082 4.523 4.340 -0.053 -0.132 0.338 114 R C -0.539 175.628 176.300 -0.222 0.000 1.062 114 R CA -0.108 55.901 56.100 -0.152 0.000 0.902 114 R CB 0.341 30.582 30.300 -0.098 0.000 1.050 114 R HN 0.462 8.599 8.270 -0.222 0.000 0.461 115 Y N 6.248 126.507 120.300 -0.069 0.000 2.343 115 Y HA -0.102 4.311 4.550 -0.227 0.000 0.294 115 Y C -0.538 175.494 175.900 0.220 0.000 1.122 115 Y CA 1.770 59.799 58.100 -0.119 0.000 1.173 115 Y CB 1.360 39.667 38.460 -0.255 0.000 1.077 115 Y HN -0.155 8.315 8.280 0.317 0.000 0.542 116 F N -6.303 113.742 119.950 0.157 0.000 2.630 116 F HA 0.260 4.871 4.527 0.140 0.000 0.325 116 F C -1.619 174.221 175.800 0.066 0.000 1.184 116 F CA -2.004 56.072 58.000 0.127 0.000 1.011 116 F CB 1.416 40.501 39.000 0.142 0.000 1.268 116 F HN -0.960 7.346 8.300 0.009 0.000 0.480 117 Q N 4.157 123.974 119.800 0.028 0.000 2.271 117 Q HA -0.072 4.179 4.340 -0.149 0.000 0.273 117 Q C -0.553 175.426 176.000 -0.034 0.000 1.051 117 Q CA 1.075 56.842 55.803 -0.060 0.000 0.901 117 Q CB -0.109 28.627 28.738 -0.004 0.000 1.174 117 Q HN 0.391 8.737 8.270 0.128 0.000 0.385 118 C N 0.694 119.921 119.300 -0.122 0.000 3.336 118 C HA 0.319 4.787 4.460 0.012 0.000 0.339 118 C C -1.755 173.197 174.990 -0.063 0.000 1.468 118 C CA -2.543 56.448 59.018 -0.045 0.000 1.287 118 C CB 3.106 30.857 27.740 0.019 0.000 1.682 118 C HN 0.250 8.366 8.230 -0.189 0.000 0.451 119 E N 0.451 120.635 120.200 -0.026 0.000 2.319 119 E HA 0.276 4.603 4.350 -0.037 0.000 0.268 119 E C -1.984 174.594 176.600 -0.036 0.000 1.050 119 E CA -1.188 55.194 56.400 -0.029 0.000 0.878 119 E CB 1.067 30.759 29.700 -0.013 0.000 1.066 119 E HN 0.282 8.644 8.360 0.003 0.000 0.406 120 P HA -0.127 4.551 4.420 -0.048 -0.286 0.268 120 P C -0.564 176.723 177.300 -0.022 0.000 1.208 120 P CA 0.674 63.752 63.100 -0.036 0.000 0.777 120 P CB 0.428 32.109 31.700 -0.031 0.000 0.875 121 L N -4.631 116.580 121.223 -0.020 0.000 3.660 121 L HA -0.440 3.895 4.340 -0.008 0.000 0.440 121 L C -0.279 176.590 176.870 -0.002 0.000 1.262 121 L CA 1.274 56.108 54.840 -0.010 0.000 0.837 121 L CB -2.352 39.701 42.059 -0.009 0.000 1.689 121 L HN 0.074 8.486 8.230 -0.026 -0.197 0.890 122 K N -2.203 118.200 120.400 0.004 0.000 3.019 122 K HA 0.286 4.614 4.320 0.012 0.000 0.192 122 K C 0.414 177.045 176.600 0.053 0.000 1.680 122 K CA 0.362 56.662 56.287 0.021 0.000 1.375 122 K CB 3.365 35.880 32.500 0.026 0.000 1.968 122 K HN -0.725 7.519 8.250 -0.003 0.004 0.624 123 G N 1.339 110.178 108.800 0.065 0.000 2.428 123 G HA2 0.094 4.514 3.960 0.338 0.000 0.293 123 G HA3 0.094 4.099 3.960 0.075 0.000 0.293 123 G C -1.861 173.104 174.900 0.108 0.000 1.059 123 G CA 0.405 45.614 45.100 0.181 0.000 1.194 123 G HN -0.537 7.761 8.290 0.013 0.000 0.435 124 I N 4.648 125.254 120.570 0.060 0.000 2.562 124 I HA 0.319 4.539 4.170 0.084 0.000 0.301 124 I C -2.659 173.430 176.117 -0.047 0.000 1.003 124 I CA -1.736 59.586 61.300 0.037 0.000 1.127 124 I CB 3.864 41.892 38.000 0.047 0.000 1.304 124 I HN -0.511 7.727 8.210 0.047 0.000 0.446 125 F N 6.753 126.797 119.950 0.157 0.000 2.334 125 F HA 0.358 5.174 4.527 0.248 -0.139 0.367 125 F C -0.429 175.667 175.800 0.493 0.000 1.115 125 F CA -0.601 57.563 58.000 0.273 0.000 1.116 125 F CB 0.699 39.754 39.000 0.092 0.000 1.230 125 F HN 0.438 8.933 8.300 0.325 0.000 0.484 126 T N 3.856 118.688 114.554 0.464 0.000 2.901 126 T HA 0.262 4.801 4.350 0.315 0.000 0.293 126 T C -1.923 172.800 174.700 0.038 0.000 1.084 126 T CA -2.630 59.616 62.100 0.243 0.000 1.008 126 T CB 1.827 70.745 68.868 0.084 0.000 1.170 126 T HN 0.039 8.453 8.240 0.290 0.000 0.509 127 R N 2.415 122.817 120.500 -0.164 0.000 2.491 127 R HA 0.097 4.265 4.340 -0.286 0.000 0.283 127 R C -0.133 176.029 176.300 -0.230 0.000 1.072 127 R CA -0.099 55.852 56.100 -0.249 0.000 1.048 127 R CB 0.161 30.293 30.300 -0.281 0.000 0.983 127 R HN 0.169 8.343 8.270 -0.161 0.000 0.450 128 P HA -0.145 3.738 4.420 -0.895 0.000 0.216 128 P C 0.855 177.931 177.300 -0.374 0.000 1.150 128 P CA 2.504 65.251 63.100 -0.588 0.000 0.837 128 P CB 0.078 31.549 31.700 -0.380 0.000 0.786 129 S N -4.297 111.355 115.700 -0.081 0.000 2.419 129 S HA -0.258 4.312 4.470 0.167 0.000 0.235 129 S C 0.872 175.469 174.600 -0.005 0.000 1.019 129 S CA 2.707 60.924 58.200 0.029 0.000 0.982 129 S CB -0.497 62.694 63.200 -0.016 0.000 0.789 129 S HN 0.052 8.285 8.310 -0.098 0.018 0.490 130 K N -1.914 118.441 120.400 -0.074 0.000 2.217 130 K HA -0.105 4.200 4.320 -0.025 0.000 0.202 130 K C 0.226 176.812 176.600 -0.024 0.000 1.051 130 K CA 0.007 56.266 56.287 -0.048 0.000 0.952 130 K CB 0.546 33.009 32.500 -0.062 0.000 0.736 130 K HN -0.463 7.563 8.250 -0.124 0.149 0.453 131 L N -1.879 119.293 121.223 -0.085 0.000 2.467 131 L HA -0.176 4.319 4.340 0.008 -0.150 0.270 131 L C -0.002 176.976 176.870 0.181 0.000 1.205 131 L CA 0.564 55.392 54.840 -0.021 0.000 0.828 131 L CB 0.328 42.212 42.059 -0.293 0.000 1.101 131 L HN -0.601 7.355 8.230 -0.203 0.153 0.479 132 T N -4.606 110.082 114.554 0.225 0.000 2.900 132 T HA 0.285 4.748 4.350 0.189 0.000 0.303 132 T C -1.368 173.458 174.700 0.209 0.000 1.142 132 T CA -2.508 59.706 62.100 0.190 0.000 1.007 132 T CB 3.192 72.118 68.868 0.096 0.000 1.156 132 T HN 0.315 8.656 8.240 0.242 0.044 0.490 133 R N 5.566 126.107 120.500 0.068 0.000 2.216 133 R HA -0.043 4.376 4.340 0.132 0.000 0.332 133 R C -0.594 175.497 176.300 -0.348 0.000 1.056 133 R CA 0.383 56.468 56.100 -0.025 0.000 0.901 133 R CB 0.641 30.916 30.300 -0.041 0.000 1.039 133 R HN 0.427 8.717 8.270 0.033 0.000 0.456 134 K N 0.156 120.014 120.400 -0.903 0.000 1.383 134 K HA -0.425 2.246 4.320 -2.747 0.000 0.667 134 K C -1.557 174.287 176.600 -1.260 0.000 2.564 134 K CA 0.767 56.146 56.287 -1.514 0.000 1.862 134 K CB -0.605 31.477 32.500 -0.697 0.000 2.791 134 K HN 0.349 8.126 8.250 -0.789 0.000 0.165 135 V N 0.388 119.642 119.914 -1.101 0.000 2.530 135 V HA -0.135 3.685 4.120 -0.500 0.000 0.282 135 V C 0.533 176.449 176.094 -0.296 0.000 1.048 135 V CA 0.775 62.747 62.300 -0.546 0.000 0.997 135 V CB 0.338 32.001 31.823 -0.265 0.000 0.987 135 V HN 0.164 7.719 8.190 -1.058 0.000 0.477 136 S N 5.209 120.798 115.700 -0.184 0.000 2.552 136 S HA 0.133 4.536 4.470 -0.111 0.000 0.272 136 S C -0.871 173.687 174.600 -0.070 0.000 1.150 136 S CA -0.512 57.615 58.200 -0.121 0.000 0.849 136 S CB 1.229 64.352 63.200 -0.128 0.000 1.113 136 S HN 0.057 8.273 8.310 -0.156 0.000 0.458 137 G N 2.093 110.861 108.800 -0.053 0.000 2.588 137 G HA2 0.266 4.207 3.960 -0.031 0.000 0.281 137 G HA3 0.266 4.211 3.960 -0.026 0.000 0.281 137 G C -2.464 172.419 174.900 -0.029 0.000 1.223 137 G CA 0.134 45.215 45.100 -0.033 0.000 0.871 137 G HN -0.287 7.969 8.290 -0.056 0.000 0.492 138 P HA 0.094 4.503 4.420 -0.018 0.000 0.276 138 P C -1.011 176.277 177.300 -0.019 0.000 1.264 138 P CA -0.478 62.612 63.100 -0.018 0.000 0.815 138 P CB 0.772 32.465 31.700 -0.012 0.000 1.121 139 S N -2.905 112.785 115.700 -0.016 0.000 2.624 139 S HA 0.169 4.628 4.470 -0.019 0.000 0.246 139 S C 0.277 174.869 174.600 -0.013 0.000 1.072 139 S CA 0.278 58.468 58.200 -0.016 0.000 1.045 139 S CB -0.266 62.924 63.200 -0.016 0.000 0.851 139 S HN -0.151 8.150 8.310 -0.014 0.000 0.480 140 S N 1.121 116.814 115.700 -0.011 0.000 2.327 140 S HA 0.335 4.801 4.470 -0.008 0.000 0.213 140 S C 0.394 174.990 174.600 -0.008 0.000 1.032 140 S CA 1.694 59.889 58.200 -0.008 0.000 0.960 140 S CB 0.098 63.294 63.200 -0.006 0.000 0.900 140 S HN 0.327 8.558 8.310 -0.012 0.071 0.469 141 G N 0.000 108.795 108.800 -0.008 0.000 5.446 141 G HA2 0.000 nan 3.960 nan 0.000 0.244 141 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 141 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 141 G HN 0.000 8.285 8.290 -0.008 0.000 0.925